1H-pyrrol-2-yl-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone

C21H25F3N4O — CID 95730426

About 1H-pyrrol-2-yl-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone

1H-pyrrol-2-yl-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 95730426) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is 1H-pyrrol-2-yl-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 1H-pyrrol-2-yl-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 95730426
• Molecular Formula: C21H25F3N4O
• Molecular Weight: 406.45 g/mol
• Exact Mass: 406.20
• IUPAC Name: 1H-pyrrol-2-yl-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone
• SMILES: O=C(c1ccc[nH]1)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
• InChI: InChI=1S/C21H25F3N4O/c22-21(23,24)16-4-1-5-17(14-16)26-10-12-27(13-11-26)18-6-3-9-28(15-18)20(29)19-7-2-8-25-19/h1-2,4-5,7-8,14,18,25H,3,6,9-13,15H2/t18-/m0/s1
• InChIKey: IQPAZJTZORTLAO-SFHVURJKSA-N
• XLogP: 3.46
• TPSA: 42.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.45
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrol-2-yl-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of 1H-pyrrol-2-yl-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 95730426) is 1H-pyrrol-2-yl-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for 1H-pyrrol-2-yl-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for 1H-pyrrol-2-yl-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone is O=C(c1ccc[nH]1)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1.

What is the InChIKey of 1H-pyrrol-2-yl-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?

The InChIKey is IQPAZJTZORTLAO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25F3N4O/c22-21(23,24)16-4-1-5-17(14-16)26-10-12-27(13-11-26)18-6-3-9-28(15-18)20(29)19-7-2-8-25-19/h1-2,4-5,7-8,14,18,25H,3,6,9-13,15H2/t18-/m0/s1.

What are the key properties of 1H-pyrrol-2-yl-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone?

1H-pyrrol-2-yl-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 406.45 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-pyrrol-2-yl-[(3S)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95730426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).